BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
☆132Oct 30, 2026Updated this week
Alternatives and similar repositories for bblean
Users that are interested in bblean are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BitBIRCH clustering algorithm☆134Oct 21, 2025Updated last year
- targeted undersampling strategy for DEL☆15Sep 22, 2025Updated last year
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆14Apr 23, 2025Updated last year
- ☆21Jul 10, 2026Updated 3 months ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆25Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- protein structure prediction with precision☆29May 14, 2024Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆65Nov 12, 2025Updated 11 months ago
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Oct 23, 2026Updated last week
- Large scale chemical space visualization using BBLean clustering based linear maps.☆30Sep 18, 2026Updated last month
- CheMeleon Descriptor-based Foundation Model☆163Oct 12, 2026Updated 2 weeks ago
- ☆45Mar 18, 2022Updated 4 years ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 4 months ago
- ☆40Feb 20, 2026Updated 8 months ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆18Jul 7, 2024Updated 2 years ago
- QM-ATLAS is a python package that orchestrates QM calculations. Based on thin wrappers of external software, more complex modules are bui…☆15Oct 12, 2026Updated 3 weeks ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 months ago
- PROTAC-Splitter: a machine learning framework designed for automated annotation of PROTAC substructures.☆31Oct 14, 2026Updated 2 weeks ago
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated last month
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- ☆41Jun 17, 2026Updated 4 months ago
- ☆105Feb 15, 2024Updated 2 years ago
- The official repository of Uni-pKa☆114Apr 1, 2025Updated last year
- ☆14Nov 11, 2024Updated last year
- Some useful RDKit functions☆242Oct 15, 2026Updated 2 weeks ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆281Updated this week
- GUI for Boltz☆36Jun 11, 2025Updated last year
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆26Aug 14, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆16Jul 26, 2024Updated 2 years ago
- Machine learning workflows for the OpenADMET project☆62Updated this week
- ANNalog package☆28Aug 27, 2026Updated 2 months ago
- ☆33Jul 27, 2026Updated 3 months ago
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 3 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 2 months ago